1,1,1-trifluoro-4-(2-iodophenyl)butan-2-amine

C10H11F3IN — CID 117046926

IUPAC1,1,1-trifluoro-4-(2-iodophenyl)butan-2-amine
SMILESNC(CCc1ccccc1I)C(F)(F)F
InChIInChI=1S/C10H11F3IN/c11-10(12,13)9(15)6-5-7-3-1-2-4-8(7)14/h1-4,9H,5-6,15H2
InChIKeySMHDNIJQWVGSMY-UHFFFAOYSA-N
MW329.10 g/mol
LogP3.11
Rot. Bonds3

About 1,1,1-trifluoro-4-(2-iodophenyl)butan-2-amine

1,1,1-trifluoro-4-(2-iodophenyl)butan-2-amine (PubChem CID 117046926) has the molecular formula C10H11F3IN and a molecular weight of 329.10 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(2-iodophenyl)butan-2-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(2-iodophenyl)butan-2-amine
PubChem CID117046926
Molecular FormulaC10H11F3IN
Molecular Weight329.10 g/mol
Exact Mass328.99
IUPAC Name1,1,1-trifluoro-4-(2-iodophenyl)butan-2-amine
SMILESNC(CCc1ccccc1I)C(F)(F)F
InChIInChI=1S/C10H11F3IN/c11-10(12,13)9(15)6-5-7-3-1-2-4-8(7)14/h1-4,9H,5-6,15H2
InChIKeySMHDNIJQWVGSMY-UHFFFAOYSA-N
XLogP3.11
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.10
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-(2,3-difluorophenyl)-1,1,1-trifluorobutan-2-amine
CID 117046777
1,1,1-trifluoro-4-(2-nitrophenyl)butan-2-amine
CID 117047399
1,1,1-trifluoro-4-(4-phenylphenyl)butan-2-amine
CID 132588713
2-(2-iodophenyl)ethanamine;hydrochloride
CID 20517474
1,1,1-trifluoro-4-naphthalen-2-ylbutan-2-amine;hydrochloride
CID 117047105
4-(2,5-difluorophenyl)-1,1,1-trifluorobutan-2-amine
CID 117046746
1,1,1-trifluoro-4-(4-methylphenyl)butan-2-amine
CID 11816793
1,1,1-trifluoro-4-(4-methylphenyl)butan-2-amine;hydrochloride
CID 117047046
(2R)-3-(2-bromophenyl)-1,1,1-trifluoropropan-2-amine
CID 97110840
4-(4-chloro-2-fluorophenyl)-1,1,1-trifluorobutan-2-amine;hydrochloride
CID 117046792
1-iodo-2-[(2-iodophenyl)methyl]benzene
CID 597023
4-[2-(trifluoromethyl)phenyl]butan-2-amine
CID 54775947

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(2-iodophenyl)butan-2-amine?
The IUPAC name of 1,1,1-trifluoro-4-(2-iodophenyl)butan-2-amine (CID 117046926) is 1,1,1-trifluoro-4-(2-iodophenyl)butan-2-amine.
What is the SMILES notation for 1,1,1-trifluoro-4-(2-iodophenyl)butan-2-amine?
The canonical SMILES for 1,1,1-trifluoro-4-(2-iodophenyl)butan-2-amine is NC(CCc1ccccc1I)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-(2-iodophenyl)butan-2-amine?
The InChIKey is SMHDNIJQWVGSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3IN/c11-10(12,13)9(15)6-5-7-3-1-2-4-8(7)14/h1-4,9H,5-6,15H2.
What are the key properties of 1,1,1-trifluoro-4-(2-iodophenyl)butan-2-amine?
1,1,1-trifluoro-4-(2-iodophenyl)butan-2-amine has a molecular weight of 329.10 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(2-iodophenyl)butan-2-amine is sourced from PubChem (CID 117046926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).